(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O3 — CID 40775584

IUPAC(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-2-33-24-15-13-22(14-16-24)31-20-21(19-27(31)32)28-29-25-11-6-7-12-26(25)30(28)17-8-18-34-23-9-4-3-5-10-23/h3-7,9-16,21H,2,8,17-20H2,1H3/t21-/m0/s1
InChIKeyMPVVOWVPNTWYKM-NRFANRHFSA-N
MW455.56 g/mol
LogP5.42
Rot. Bonds9

About (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40775584) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40775584
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-2-33-24-15-13-22(14-16-24)31-20-21(19-27(31)32)28-29-25-11-6-7-12-26(25)30(28)17-8-18-34-23-9-4-3-5-10-23/h3-7,9-16,21H,2,8,17-20H2,1H3/t21-/m0/s1
InChIKeyMPVVOWVPNTWYKM-NRFANRHFSA-N
XLogP5.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005221
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 4754494
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 18878740
(4R)-1-(4-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40639936
4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005238
(4R)-1-(4-ethoxyphenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7574568
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 40775584) is (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1.
What is the InChIKey of (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is MPVVOWVPNTWYKM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-2-33-24-15-13-22(14-16-24)31-20-21(19-27(31)32)28-29-25-11-6-7-12-26(25)30(28)17-8-18-34-23-9-4-3-5-10-23/h3-7,9-16,21H,2,8,17-20H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40775584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).